All Stories

  1. Simulation of self-interstitials and vacancies in silicon
  2. Probing Potential Energy Surface Exploration Strategies for Complex Systems
  3. Following atomistic kinetics on experimental timescales with the kinetic Activation–Relaxation Technique
  4. Simple band structures for complex materials
  5. Understanding long-time vacancy aggregation in iron: A kinetic activation-relaxation technique study
  6. Replenish and Relax: Explaining Logarithmic Annealing in Ion-Implanted c -Si
  7. Contribution of vacancies to relaxation in amorphous materials: A kinetic activation-relaxation technique study
  8. Molecular Dynamics Simulations with Long-Range Interactions
  9. Influence of polarizability on metal oxide properties studied by molecular dynamics simulations
  10. Comment on “Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales”
  11. Optimization of the Kinetic Activation-Relaxation Technique, an off-lattice and self-learning kinetic Monte-Carlo method
  12. Embedded atom method potentials for Al-Pd-Mn phases
  13. Ab initio based polarizable force field generation and application to liquid silica and magnesia
  14. K-ART: Off-lattice, self learning Kinetic Monte Carlo
  15. Heterogeneous nucleation of solid Al from the melt by Al 3 Ti : Molecular dynamics simulations
  16. Direct Wolf summation of a polarizable force field for silica
  17. SIMULATING STRUCTURE AND PHYSICAL PROPERTIES OF COMPLEX METALLIC ALLOYS
  18. Vibrational properties of MgZn2
  19. Potfit: effective potentials fromab initiodata
  20. Ordering and correlation of cluster orientations in CaCd 6
  21. Effective potentials for quasicrystals fromab-initiodata
  22. Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals